methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate

C24H26F2N6O6S — CID 90932403

About methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate

methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate (PubChem CID 90932403) has the molecular formula C24H26F2N6O6S and a molecular weight of 564.57 g/mol. Its IUPAC name is methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate.

Molecular Properties

• Compound Name: methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
• PubChem CID: 90932403
• Molecular Formula: C24H26F2N6O6S
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.16
• IUPAC Name: methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
• SMILES: COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)SC[C@H](NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C
• InChI: InChI=1S/C24H26F2N6O6S/c1-12(33)29-18(20(34)30-22(27)31-23(28)32(2)3)11-39-24(36)38-19-8-5-13(9-16(19)21(35)37-4)15-7-6-14(25)10-17(15)26/h5-10,18H,11H2,1-4H3,(H,29,33)(H4,27,28,30,31,34)/t18-/m0/s1
• InChIKey: XUQGYVKCLDDSQE-SFHVURJKSA-N
• XLogP: 1.87
• TPSA: 178.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?

The IUPAC name of methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate (CID 90932403) is methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate.

What is the SMILES notation for methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?

The canonical SMILES for methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate is COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)SC[C@H](NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C.

What is the InChIKey of methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?

The InChIKey is XUQGYVKCLDDSQE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26F2N6O6S/c1-12(33)29-18(20(34)30-22(27)31-23(28)32(2)3)11-39-24(36)38-19-8-5-13(9-16(19)21(35)37-4)15-7-6-14(25)10-17(15)26/h5-10,18H,11H2,1-4H3,(H,29,33)(H4,27,28,30,31,34)/t18-/m0/s1.

What are the key properties of methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate?

methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate has a molecular weight of 564.57 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate is sourced from PubChem (CID 90932403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).